# US 2021/0280277 A1 · Material design program

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- Number: US 2021/0280277 A1
- Document ID: US20210280277A1
- Status: Published application
- Kind: A1
- Application number: 17/195,210
- Filed: 2021-03-08
- Published: 2021-09-09
- Earliest claimed: 2020-03-09
- Assignees: Kabushiki Kaisha Toyota Chuo Kenkyusho
- Applicants: Kabushiki Kaisha Toyota Chuo Kenkyusho
- Inventors: Kenroh MATSUDA; Seiji KAJITA
- Web page: https://patentgrep.com/patent/US20210280277A1

## CPC

- G16C 20/50: Molecular design, e.g. of drugs
- G16C 60/00: Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
- G06F 3/011: {Arrangements for interaction with the human body, e.g. for user immersion in virtual reality (blind teaching G09B21/00)}
- G06F 3/017: {Gesture based interaction, e.g. based on a set of recognized hand gestures (interaction based on gestures traced on a digitiser G06F3/04883)}
- G06F 30/27: using machine learning, e.g. artificial intelligence, neural networks, support vector machines [SVM] or training a model
- G16C 20/70: Machine learning, data mining or chemometrics
- G06F 2111/18: using virtual or augmented reality
- G06N 20/00: Machine learning
- G16C 20/30: Prediction of properties of chemical compounds, compositions or mixtures
- G16C 20/90: Programming languages; Computing architectures; Database systems; Data warehousing
- G16C: COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G06F: ELECTRIC DIGITAL DATA PROCESSING (computer systems based on specific computational models G06N)
- G06N: COMPUTING ARRANGEMENTS BASED ON SPECIFIC COMPUTATIONAL MODELS

## Abstract

The material design program makes a computer perform: (A) Procedure A of displaying a molecular structure of an organic compound (A) or a fragment as a starting point in a VR space; (B) Procedure B of, when modifying the molecular structure and creating a new organic compound (B) in the VR space, displaying a molecular structure of the organic compound (B) in the VR space; (C) Procedure C of creating an explanatory variable (XB) that may correlate with an objective variable (YB), which is a physical property value of the organic compound (B), based on the molecular structure of the organic compound (B); (D) Procedure D of estimating the objective variable (YB) of an organic compound (B) by using a machine learning model; and (E) Procedure E of, when selecting a new modification of the organic compound (B), repeating Procedure B to Procedure D.

## Claims

### Claim 1

A material design program for making a computer perform the following procedures:
(A) Procedure A of requesting an operator to input a molecular structure of an organic compound (A) or a fragment as a starting point, displaying a stereoscopic image of the inputted molecular structure in a VR space, and simultaneously storing the inputted molecular structure in a memory;
(B) Procedure B of, when the operator modifies the molecular structure of the organic compound (A) or the fragment and creates a new organic compound (B) in the VR space, displaying a stereoscopic image of a molecular structure of the organic compound (B) in the VR space and simultaneously storing the molecular structure of the organic compound (B) in the memory;
(C) Procedure C of creating an explanatory variable (XB) that may correlate with an objective variable (YB), which is a physical property value of the organic compound (B), based on the molecular structure of the organic compound (B) and storing the explanatory variable (XB) in the memory;
(D) Procedure D of estimating the objective variable (YB) from the explanatory variable (XB) by using a machine learning model in which the relationship between an objective variable (YC) of an organic compound (C) the molecular structure and physical property value of which are known and an explanatory variable (XC) that may correlate with the objective variable (YC) has been learned beforehand, displaying the estimated objective variable (YB) in the VR space, and simultaneously storing the objective variable (YB) in the memory; and
(E) Procedure E of repeating Procedure B to Procedure D when the operator selects a new modification of the organic compound (B) after Procedure D.

### Claim 2 (depends on 1)

The material design program according to claim 1,
wherein a database of the molecular structures, the objective variables (YC), and the explanatory variables (XC) of the organic compounds (C) used when the machine learning model is created is stored in the memory; and
Procedure A includes
Procedure A1 of requesting the operator to select whether or not to read one of the organic compounds (C) stored in the database as the organic compound (A),
Procedure A2 of, when to read from the database is selected, requesting the operator to select an organic compound (C) to be read, and
Procedure A3 of reading the molecular structure and the objective variable (YC) of the organic compound (C) selected by the operator from the database and displaying them as the molecular structure and the objective variable (YA) of the organic compound (A) in the VR space.

### Claim 3 (depends on 2)

The material design program according to claim 2, wherein, when to read from the database is not selected at Procedure A1, the material design program further includes:
Procedure A4 of requesting the operator to determine the fragment as the starting point; and
Procedure A5 of displaying the structure of the fragment in the VR space.

### Claim 4 (depends on 1)

The material design program according to claim 1, wherein, when the operator does not select a new modification of the organic compound (B) in Procedure E, the material design program further includes Procedure F of performing molecular simulation of the organic compound (B) and calculating a physical property value corresponding to the objective variable (YB).

### Claim 5 (depends on 1)

The material design program according to claim 1,
wherein a database of the molecular structures, the objective variables (YC), and the explanatory variables (XC) of the organic compounds (C) used when the machine learning model is created is stored in the memory; and
the material design program further includes
Procedure G of judging whether or not an organic compound (C) having the explanatory variable (XC) that exactly matches the explanatory variable (XB) of the organic compound (B) exists in the database after Procedure C, and
Procedure H of, when an organic compound (C) having an exactly matching explanatory variable exists in the database, reading the objective variable (YC) of the organic compound (C) having the exactly matching explanatory variable and displaying the objective variable (YC) as the objective variable (YB) in the VR space.

### Claim 6 (depends on 1)

The material design program according to claim 1, wherein the physical property value is viscosity.

### Claim 7 (depends on 1)

The material design program according to claim 1, wherein Procedure B includes a procedure for modifying the molecular structure by using a button arranged in the VR space or a hand gesture.